3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid

C11H11Cl3O3 — CID 43079287

IUPAC3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
SMILESCC(C)C(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl3O3/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)
InChIKeyGZUDHUGCWGMLIO-UHFFFAOYSA-N
MW297.57 g/mol
LogP4.13
Rot. Bonds4

About 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid

3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid (PubChem CID 43079287) has the molecular formula C11H11Cl3O3 and a molecular weight of 297.57 g/mol. Its IUPAC name is 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
PubChem CID43079287
Molecular FormulaC11H11Cl3O3
Molecular Weight297.57 g/mol
Exact Mass295.98
IUPAC Name3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid
SMILESCC(C)C(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H11Cl3O3/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16)
InChIKeyGZUDHUGCWGMLIO-UHFFFAOYSA-N
XLogP4.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,4,5-trichlorophenoxy)propanoic acid
CID 21473131
(2R)-2-(2,4,5-trichlorophenoxy)propanoic acid
CID 688652
2-[2-(2,4,5-trichlorophenoxy)propanoyl]propanedioic acid
CID 151299792
2-(2,4,5-trichlorophenoxy)propanoyl chloride
CID 71363977
2-(3-chloro-2-fluorophenoxy)-3-methylbutanoic acid
CID 116688461
2-(4-bromo-2,5-dichlorophenoxy)-3-methylbutanehydrazide
CID 107661616
2-(2-carbamoylphenoxy)-3-methylbutanoic acid
CID 18073009
(2S)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832796
(2R)-N-cyclopropyl-2-(2,4,5-trichlorophenoxy)propanamide
CID 7832797
2-hydroxyethyl 2-(2,4,5-trichlorophenoxy)propanoate
CID 518191
2-[4-chloro-2,5-di(propan-2-yloxy)phenyl]acetic acid
CID 82267978
(2S)-N-(methylcarbamoyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 8764804

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid?
The IUPAC name of 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid (CID 43079287) is 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid.
What is the SMILES notation for 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid?
The canonical SMILES for 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid is CC(C)C(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid?
The InChIKey is GZUDHUGCWGMLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3O3/c1-5(2)10(11(15)16)17-9-4-7(13)6(12)3-8(9)14/h3-5,10H,1-2H3,(H,15,16).
What are the key properties of 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid?
3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid has a molecular weight of 297.57 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2,4,5-trichlorophenoxy)butanoic acid is sourced from PubChem (CID 43079287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).